2-chloro-N-ethyl-4-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 386087
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: c1(c(cc(NC(=O)NCCn2c(ncc2)CC)cc1)Cl)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)NC(=O)NCCn1ccnc1CC
• InChI: InChI=1S/C17H22ClN5O2/c1-3-15-20-7-9-23(15)10-8-21-17(25)22-12-5-6-13(14(18)11-12)16(24)19-4-2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,19,24)(H2,21,22,25)
• InChIKey: NHSXJKOKZVHIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-4-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-N-ethyl-4-({[2-(2-ethylimidazol-1-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-N-ethyl-4-[({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.695686
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.8738039
• LogD (pH = 7.4): 1.6718588
• Log P: 1.8667831
• Molar Refractivity: 99.031 cm^3
• Polarizability: 36.653103 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.85
• LOG S: -3.43
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7